10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine

C21H19N5 — CID 46838533

IUPAC10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine
SMILESNc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccccc1)N2
InChIInChI=1S/C21H19N5/c22-20-19-21(24-12-23-20)26-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)18(16)25-19/h1-9,12,16-17H,10-11H2,(H3,22,23,24,26)
InChIKeyKTCUKQPCSWLKFE-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.91
Rot. Bonds1

About 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine

10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine (PubChem CID 46838533) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine.

Molecular Properties

Compound Name10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine
PubChem CID46838533
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine
SMILESNc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccccc1)N2
InChIInChI=1S/C21H19N5/c22-20-19-21(24-12-23-20)26-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)18(16)25-19/h1-9,12,16-17H,10-11H2,(H3,22,23,24,26)
InChIKeyKTCUKQPCSWLKFE-UHFFFAOYSA-N
XLogP3.91
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
The IUPAC name of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine (CID 46838533) is 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine.
What is the SMILES notation for 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
The canonical SMILES for 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine is Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccccc1)N2.
What is the InChIKey of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
The InChIKey is KTCUKQPCSWLKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c22-20-19-21(24-12-23-20)26-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)18(16)25-19/h1-9,12,16-17H,10-11H2,(H3,22,23,24,26).
What are the key properties of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine has a molecular weight of 341.42 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine is sourced from PubChem (CID 46838533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).